NCID-ZINC01655050

MMsINC code: MMs02293678

• Type: Neutral
• Formula: C₁₃H₁₇N₃O₆S
• SMILES: S(=O)(=O)(NC(=O)NC(CCC(=O)N)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C13H17N3O6S/c1-8-2-4-9(5-3-8)23(21,22)16-13(20)15-10(12(18)19)6-7-11(14)17/h2-5,10H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=-23.2467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.36 g/mol
• logS: -2.48329
• SlogP: -0.29838
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569645
• Sterimol/B1: 3.26184
• Sterimol/B2: 3.5849
• Sterimol/B3: 4.09485
• Sterimol/B4: 6.88286
• Sterimol/L: 17.2619

Surface and Volume Properties

• Accessible surface: 574.438
• Positive charged surface: 332.809
• Negative charged surface: 241.628
• Volume: 286.75
• Hydrophobic surface: 268.91
• Hydrophilic surface: 305.528

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1